Task 38685319

Name test_85-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND8694_1
Workunit 31626704
Created 27 Oct 2026, 20:29:36 UTC
Sent 27 Oct 2026, 20:29:40 UTC
Report deadline 1 Nov 2026, 20:29:40 UTC
Received 27 Oct 2026, 20:56:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622627
Run time 25 min 33 sec
CPU time 22 min 51 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 728.65 MB
Peak swap size 9.92 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:30:31 (31188): wrapper (7.9.26016): starting
17:30:31 (31188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
17:30:32 (31188): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:30:32 (31188): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\4\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:55:23 (31188): C:/Windows/system32/cmd.exe exited; CPU time 1371.859375
17:55:23 (31188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 27132079 bytes.
Dumping objects ->
{3835223} normal block at 0x00000217CD950840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x00000217CD9507D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x00000217CD950B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x00000217CD950D80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x00000217CD951640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x00000217CD9FD000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835135} normal block at 0x00000217CBCCDB00, 8 bytes long.
 Data: <  &&#204;    > 00 00 26 CC 17 02 00 00 
{3833977} normal block at 0x00000217CBCCE500, 8 bytes long.
 Data: <0&#142;&#163;&#205;    > 30 8E A3 CD 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x00000217CBCCEF00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000217CBCC0EA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x00000217CBCD6160, 16 bytes long.
 Data: <&#216;k&#205;&#203;            > D8 6B CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000217CBCD64D0, 16 bytes long.
 Data: <&#176;k&#205;&#203;            > B0 6B CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000217CBCD02A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x00000217CBCD5D00, 16 bytes long.
 Data: < k&#205;&#203;            > 88 6B CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000217CBCD58F0, 16 bytes long.
 Data: <`k&#205;&#203;            > 60 6B CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000217CBCD5940, 16 bytes long.
 Data: <8k&#205;&#203;            > 38 6B CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000217CBCD5E40, 16 bytes long.
 Data: < k&#205;&#203;            > 10 6B CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000217CBCD0E00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x00000217CBCD5B70, 16 bytes long.
 Data: <83&#204;&#203;            > 38 33 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000217CBCCFF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x00000217CBCD6480, 16 bytes long.
 Data: < 3&#204;&#203;            > 10 33 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000217CBCD67A0, 16 bytes long.
 Data: <&#232;2&#204;&#203;            > E8 32 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000217CBCD61B0, 16 bytes long.
 Data: <&#192;2&#204;&#203;            > C0 32 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000217CBCD6750, 16 bytes long.
 Data: < 2&#204;&#203;            > 98 32 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000217CBCD63E0, 16 bytes long.
 Data: <p2&#204;&#203;            > 70 32 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000217CBCD6110, 16 bytes long.
 Data: <H2&#204;&#203;            > 48 32 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000217CBCD0240, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x00000217CBCD5CB0, 16 bytes long.
 Data: < 2&#204;&#203;            > 20 32 CC CB 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000217CBCC3220, 320 bytes long.
 Data: <&#176;\&#205;&#203;    @ &#205;&#203;    > B0 5C CD CB 17 02 00 00 40 02 CD CB 17 02 00 00 
{284} normal block at 0x00000217CBCD6700, 16 bytes long.
 Data: <&#240;j&#205;&#203;            > F0 6A CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000217CBCD6520, 16 bytes long.
 Data: <&#200;j&#205;&#203;            > C8 6A CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000217CBCD03C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x00000217CBCD5F80, 16 bytes long.
 Data: <&#160;j&#205;&#203;            > A0 6A CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000217CBCD08A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x00000217CBCD6340, 16 bytes long.
 Data: <&#232;i&#205;&#203;            > E8 69 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000217CBCD6430, 16 bytes long.
 Data: <&#192;i&#205;&#203;            > C0 69 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000217CBCD62F0, 16 bytes long.
 Data: < i&#205;&#203;            > 98 69 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000217CBCD6570, 16 bytes long.
 Data: <pi&#205;&#203;            > 70 69 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000217CBCD6020, 16 bytes long.
 Data: <Hi&#205;&#203;            > 48 69 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000217CBCD5AD0, 16 bytes long.
 Data: < i&#205;&#203;            > 20 69 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000217CBCD65C0, 16 bytes long.
 Data: <&#224; &#205;&#203;            > E0 0E CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000217CBCD0EE0, 40 bytes long.
 Data: <&#192;e&#205;&#203;     &#208;&#159;&#205;    > C0 65 CD CB 17 02 00 00 00 D0 9F CD 17 02 00 00 
{270} normal block at 0x00000217CBCD6660, 16 bytes long.
 Data: < i&#205;&#203;            > 00 69 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000217CBCD6390, 16 bytes long.
 Data: <&#216;h&#205;&#203;            > D8 68 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000217CBCD0000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x00000217CBCD62A0, 16 bytes long.
 Data: <&#176;h&#205;&#203;            > B0 68 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000217CBCD68B0, 992 bytes long.
 Data: <&#160;b&#205;&#203;      &#205;&#203;    > A0 62 CD CB 17 02 00 00 00 00 CD CB 17 02 00 00 
{102} normal block at 0x00000217CBCCFE80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x00000217CBCCDFB0, 16 bytes long.
 Data: <  &#205;&#203;            > 80 11 CD CB 17 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x00000217CBCD1180, 40 bytes long.
 Data: <&#176;&#223;&#204;&#203;     &#254;&#204;&#203;    > B0 DF CC CB 17 02 00 00 80 FE CC CB 17 02 00 00 
{79} normal block at 0x00000217CBCCDA60, 16 bytes long.
 Data: < &#234;&#216;}&#246;           > 80 EA D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000217CBCCDA10, 16 bytes long.
 Data: <@&#233;&#216;}&#246;           > 40 E9 D8 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000217CBCCD9C0, 16 bytes long.
 Data: <&#248;W&#213;}&#246;           > F8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000217CBCCE410, 16 bytes long.
 Data: <&#216;W&#213;}&#246;           > D8 57 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000217CBCCD880, 16 bytes long.
 Data: <P &#213;}&#246;           > 50 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000217CBCCE050, 16 bytes long.
 Data: <0 &#213;}&#246;           > 30 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000217CBCCD7E0, 16 bytes long.
 Data: <&#224; &#213;}&#246;           > E0 02 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000217CBCCE4B0, 16 bytes long.
 Data: <  &#213;}&#246;           > 10 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000217CBCCE1E0, 16 bytes long.
 Data: <p &#213;}&#246;           > 70 04 D5 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000217CBCCDE20, 16 bytes long.
 Data: < &#192;&#211;}&#246;           > 18 C0 D3 7D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra